Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds

• DOI: 10.1039/d2em00271j
• Publication Date: 2022-10-03T18:21:25Z
• Authors: Marcel Stahn; Stefan Grimme; Tunga Salthammer; Uwe Hohm; Wolf-Ulrich Palm
• Keywords: Chemistry; Volatile Organic Compounds; Vapor Pressure; 0103 physical sciences; /dk/atira/pure/core/keywords/559804261; Temperature; 02 engineering and technology; 0204 chemical engineering; 01 natural sciences; Phase Transition; Algorithms

Quantum chemistry based calculation methods enable the reliable prediction of the vapor pressure of molecules with rather general structure and are particularly valuable for non-rigid substances with low volatilities.